J. Phys. Soc. Jpn. 69 (2000) pp. 3773-3776 |Next Article| |Table of Contents|
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Theory of Composite-Band Wannier States and Order-N Electronic-Structure Calculations
Takeo Hoshi and
Takeo Fujiwara
Department of Applied Physics,
University of Tokyo, Bunkyo-ku,
Tokyo 113-8656
(Received September 20, 2000)
From the order-N electronic-structure formulation,
a Hamiltonian is derived,
of which the lowest eigen state is
the generalized or composite-band Wannier state.
This Hamiltonian maps
the locality of the Wannier state to
that of a virtual impurity state
and to a perturbation from a bonding orbital.
These theories are demonstrated
in the diamond-structure solids,
where the Wannier states are constructed
by a practical order-N algorithm with the Hamiltonian.
The results give a prototypical picture of
the Wannier states in covalent-bonded systems.
©2000 The Physical Society of Japan
KEYWORDS:
Wannier state,
order-N method,
large-scale simulation,
ab initio electronic-structure theory,
diamond-structure solids
URL:
http://jpsj.ipap.jp/link?JPSJ/69/3773/
DOI: 10.1143/JPSJ.69.3773
- For review articles of the order-N methods, P. Ordejón: Comp. Mat. Sci. 12 (1998) 157; S. Goedecker:
Rev. Mod. Phys. 71 (1999) 1085[APS].
- F. Mauri and G. Galli:
Phys. Rev. B 50 (1994) 4316[APS]; P. Ordejón, D. A. Drabold, R. M. Martin and M. P. Grumbach:
Phys. Rev. B 51 (1995) 1456[APS].
- W. Kohn:
Chem. Phys. Lett. 208 (1993) 167[CrossRef].
- N. Marzari and D. Vanderbilt:
Phys. Rev. B 56 (1997) 12847[APS].
- W. A. Harrison: Electronic structure and the properties of solids (W. H. Freeman and Company, San Francisco, 1980).
- The present definition of the metallicity is different from ref. [HARRISON] by a factor 1.11.
- D. J. Chadi and M. L. Cohen: Phys. Status. Solidi B 68 (1975) 405.
- D. J. Chadi:
J. Vac. Sci. Technol. 16 (1979) 1290[AIP Scitation].
- I. Kwon, R. Biswas, C. Z. Wang, K. M. Ho and C. M. Soukoulis:
Phys. Rev. B 49 (1994) 7242[APS].
- P. Löwdin:
J. Chem. Phys. 18 (1950) 365[AIP Scitation].
- From the general theory of impurity states, one might think that the mass for ξ WS should be an effective mass. In general, this might be true, but the analysis of this letter shows that the WS for the diamond-structure solids is very similar to a bonding orbital and such an effective mass should be that of a bare electron (1 a.u.).
- The definitions and relations of the present TB parameters are given in ref. [HARRISON] or other standard textbooks.
